Details of the Drug

General Information of Drug (ID: DM6EF1L)

Drug Name

1-Benzo[b]thiophen-2-yl-cyclopentylamine

Synonyms

CHEMBL18502; NCI60_038335; 1-Benzo[b]thiophen-2-yl-cyclopentylamine; AC1L9GGU; CTK7D5118; ZINC1657608; BDBM50040195; 1-(benzothiophen-2-yl)cyclopentan-1-amine; 1-(1-benzothiophen-2-yl)cyclopentan-1-amine

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

217.33

Logarithm of the Partition Coefficient (xlogp)

2.9

Rotatable Bond Count (rotbonds)

1

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

2

Chemical Identifiers

Formula: C13H15NS
IUPAC Name: 1-(1-benzothiophen-2-yl)cyclopentan-1-amine
Canonical SMILES: C1CCC(C1)(C2=CC3=CC=CC=C3S2)N
InChI: InChI=1S/C13H15NS/c14-13(7-3-4-8-13)12-9-10-5-1-2-6-11(10)15-12/h1-2,5-6,9H,3-4,7-8,14H2
InChIKey: CHUXWBUYFQVPQD-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 398376
TTD ID: D02EHL

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Dopamine transporter (DAT)	TTVBI8W	SC6A3_HUMAN	Inhibitor	[1]

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Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease

Discovery agent

ICD Disease Classification

N.A.

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Dopamine transporter (DAT)	DTT	SLC6A3	1.08E-03	-3.08	-1.99

Molecular Expression Atlas (MEA)

MEA Detail

Jump to Detail Molecular Expression Atlas of This Drug

References

1	Synthesis and biological evaluation of 1-[1-(2-benzo[b]thienyl)cyclohexyl]piperidine homologues at dopamine-uptake and phencyclidine- and sigma-bin... J Med Chem. 1993 Apr 30;36(9):1188-93.